[molpro-user] SO ECPs and Hydrogen

Kirk Peterson kipeters at wsu.edu
Fri Jun 3 00:50:18 BST 2005


actually the molpro library does not include the SO parameters for Pt 
in ECP60MWB.  You can recognize this from
the first line of the library entry:

Pt ECP ECP60MWB : 60 5 0 33

The "zero" before the "33" is the number of SO parameters.  You'll have 
to get the SO stuff from the original paper or
from the Stuttgart group's website.  Note if you use "print,basis" in 
your input it will echo both the scalar ECP terms and
the associated SO terms (if any) that it picked up from the library.

Otherwise, it's no problem to do ECP-based SO calculations of molecules 
where not all atoms have ECPs associated with them.



On Jun 2, 2005, at 4:31 PM, Matt Thompson wrote:

> A colleague presented me with an interesting problem with Molpro 
> recently.  He wanted to do a SO calculation of PtH.  As Pt+Molpro = 
> ECP  (see the available bases), he chose the ECP60MWB as, I believe, 
> it has an SO ECP, and 6311G for H.
> The problem occurs when you try a ci;hlsmat,ecp calculation you get an 
> Exit 2 with:
>  Spin-Orbit Integrals ECPLSX not found
> Now, my guess as to this error was that it was looking for an SO ECP 
> for hydrogen.  Now, of course you can't have any ECP for hydrogen, so 
> the question becomes, can you ever do an X-H SO calculation using 
> hlsmat,ecp?  Or, does the MWB ECP just not have an SO ECP (it is hard 
> to tell from the basis itself)?
> Thank you for any help,
> Matt Thompson
> -- 
> Learning just means you were wrong and they were right. - Aram
>    Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
>    440 UCB, Boulder, CO  80309-0440
>    JILA A510, 303-492-4662

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